Structures, band gaps, and formation energies of highly stable phases of inorganic ABX<sub>3</sub> halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I
Saad M. Alqahtani, Abduljabar Q. Alsayoud, Fahhad H. Alharbi
Abstract
compounds consists of A = Li, Na, K, Rb, Cs, Tl, B = Be, Mg, Ca, Ge, Sr, Sn, Pb, and X = F, Cl, Br, I. The targeted properties are the structure, the formation energy to assess stability, and the energy gap for potential applicability. The calculations are carried out using the density functional theory (DFT) integrated with the precision library of Standard Solid-State Pseudopotentials (SSSP) for structure relaxation and PseudoDojo for energy gap calculation. Furthermore, we adopted a very sufficient and robust random sampling to identify the highly stable phases. The results illustrated that only 118 of the possible 168 compounds are formidable and have reliable results. The remaining 50 compounds are either not formidable or suffer from computational inconsistencies.